Abstract

We theoretically performed that the magnetic moment of Ni-encapsulated can be greatly tuned by changing the position of Ni atom inside the hollow cage of . There are three stable configurations of with Ni atom located at center, pentagon, and hexagonal-in, respectively. Compared with that of with Ni atom located at center, all the magnetic moments of ’s with Ni atom located at pentagon and hexagon-in in the hollow cage of are zero. These fascinating findings imply that may be a promising candidate for single molecular magnetic switch.